4-methyl-2-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 604227
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)[C@H]2N(CSC2)C)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C18H24N4OS/c1-12-4-3-5-14-16(12)20-17(19-14)13-6-8-22(9-7-13)18(23)15-10-24-11-21(15)2/h3-5,13,15H,6-11H2,1-2H3,(H,19,20)/t15-/m0/s1
• InChIKey: OPECODUZUKHOAZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 4-methyl-2-(1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4143912
• LogD (pH = 7.4): 1.96857
• Log P: 1.9791664
• 摩尔折射率: 97.923 cm^3
• 极化性: 39.173344 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.65
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2